H-Beta-Ala-Leu-OH , CAS No.17136-25-3

CAS: 17136-25-3 Cat. No.: H1298322 Molecular Weight: 202.25

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C)C[C@@H](C(=O)O)NC(=O)CCN
• IUPAC Name: (2S)-2-(3-aminopropanoylamino)-4-methylpentanoic acid
• InChIKey: YVFFCSSMTOXAQS-ZETCQYMHSA-N
• INCHI: 1S/C9H18N2O3/c1-6(2)5-7(9(13)14)11-8(12)3-4-10/h6-7H,3-5,10H2,1-2H3,(H,11,12)(H,13,14)/t7-/m0/s1
• Molecular Weight: 202.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Peptidomimetics
      • Subclass Hybrid peptides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Peptidomimetics
• Subclass: Hybrid peptides
• Intermediate Tree Nodes: Not available
• Direct Parent: Hybrid peptides
• Alternative Parents: Leucine and derivatives N-acyl-L-alpha-amino acids Beta amino acids and derivatives Methyl-branched fatty acids Secondary carboxylic acid amides Amino acids Carboxylic acid salts Carboxylic acids Monocarboxylic acids and derivatives Monoalkylamines Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Hybrid peptide - Leucine or derivatives - N-acyl-l-alpha-amino acid - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Beta amino acid or derivatives - Alpha-amino acid or derivatives - Branched fatty acid - Methyl-branched fatty acid - Fatty acyl - Fatty acid - Amino acid or derivatives - Amino acid - Carboxamide group - Carboxylic acid salt - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Primary aliphatic amine - Organic zwitterion - Organic nitrogen compound - Organic salt - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hybrid peptides. These are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 202.250 g/mol
• XLogP3: -2.400
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 202.132 Da
• Monoisotopic Mass: 202.132 Da
• Topological Polar Surface Area: 92.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1